2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C17H20O2 — CID 145193599

IUPAC2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1cccc(OCC2=CCCC=C2)c(=O)c1
InChIInChI=1S/C17H20O2/c1-13(2)15-9-6-10-17(16(18)11-15)19-12-14-7-4-3-5-8-14/h4,6-11,13H,3,5,12H2,1-2H3
InChIKeyJEUPVAGIJNGOEI-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.83
Rot. Bonds4

About 2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 145193599) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID145193599
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Name2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1cccc(OCC2=CCCC=C2)c(=O)c1
InChIInChI=1S/C17H20O2/c1-13(2)15-9-6-10-17(16(18)11-15)19-12-14-7-4-3-5-8-14/h4,6-11,13H,3,5,12H2,1-2H3
InChIKeyJEUPVAGIJNGOEI-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 145193599) is 2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(C)c1cccc(OCC2=CCCC=C2)c(=O)c1.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is JEUPVAGIJNGOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-13(2)15-9-6-10-17(16(18)11-15)19-12-14-7-4-3-5-8-14/h4,6-11,13H,3,5,12H2,1-2H3.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 256.35 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 145193599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).